Skip to main content

Table 5 Overview of the data set of 48 bound/unbound structures.

From: LIGSITEcsc: predicting ligand binding sites using the Connolly surface and degree of conservation

Complex Unbound RMSD (Å)1 Protein Description Ligand Description2
1bid 3tms 0.24 Thymidylate synthase CBX, UMP
1cdo 8adh 1.17 Alcohol dehydrogenase NAD
1dwd 1hxf 0.44 Alpha thrombin + hirudin MID
1fbp 2fbp 0.89 Phosphohydrolase AMP, F6P
1gca 1gcg 0.32 Galactose-binding protein GAL
1hew 1hel 0.21 Acetylchitotriose NAG
1hyt 1npc 0.87 Thermolysin DMS, BZS
1inc 1esa 0.21 Elastase ICL
1rbp 1brq 0.54 Retinol binding protein RTL
1rob 8rat 0.28 Ribonuclease A C2P
1stp 1swb 0.33 Streptavidin BTN
1ulb 1ula 0.61 Purine nucleoside phosphorylase GUN
2ifb 1ifb 0.37 Fatty acid binding protein PLM
3ptb 3ptn 0.26 Beta trypsin BEN
2ypi 1ypi 0.57 Triose phosphate isomerase PGA
4dfr 5dfr 0.80 Dihydrofolate reductase MTX
4phv 3phv 1.28 HIV 1 protease VAC
5cna 2ctv 0.44 Concanavalin A MMA
7cpa 8adh 2.17 Carboxypeptidase FVF
1a6w 1a6u 0.35 B1-8 FV fragment NIP
1apu 3app 0.36 Penicillopepsin MAN, OET, IVA, STA
1acj 1qif 0.34 Acetylcholinesterase THA
1blh 1djb 0.23 Methyl]phosphonate FOS
1byb 1bya 0.26 Beta amylase GLC
1hfc 1cge 0.37 Fibroblast collagenase HAP
1ida 1hsi 1.41 HIV 2 protease QND, HPB, PY2, PPL
1ivd 1nna 1.00 Sialidase FUC, ST1, NAG, MAN
1mrg 1ahc 0.30 Alpha momorcharin AND
1mtw 2tga 0.31 Trypsin DX9
1okm 4ca2 0.34 carbonic anhydrase II SAB
1pdz 1pdy 0.54 Enolase PGA
1phd 1phc 0.17 Camphor 5-monoxygenase HEM, PIM
1pso 1psn 0.33 Pepsin 3a IVA, STA
1qpe 3lck 0.25 Lck kinase PP2, PTR
1rne 1bbs 0.60 Renin NAG, C60
1snc 1stn 0.52 Staphylococcal nuclease PTP
1srf 1pts 0.45 Streptavidin MTB
1stp 2rta 0.62 Streptavidin BTN
2ctc 2ctb 0.15 Carboxypeptidase LOF
2h4n 2cba 0.33 Carbonic anhydrase II AZM
2pk4 1krn 0.63 Plasminogen kringle ACA
2sim 2sil 0.25 Sialidase (neuraminidase) DAN
2tmn 1l3f 0.62 Thermolysin PHO, NH2
3gch 1chg 0.91 Gamma chymotrypsin CIN
3mth 6ins 1.00 Methylparaben insulin MPB
5p2p 3p2p 0.62 Phosphilipase DHG
1imb 1ime 1.45 Inositol monophosphatase LIP
6rsa 7rat 2.08 Ribonuclease UVC
  1. 1RMSD: Root mean square deviation of Cα atoms after superimposing unbound structures on bound structures.
  2. 2There letters abbreviation in PDB, separated by "," if more than one